tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine

C116H115FN8+4 — CID 159723170

IUPACtris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine
SMILESCc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccc(F)cc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C
InChIInChI=1S/C29H28FN2.3C29H29N2/c1-17-7-13-22-23-14-8-19(3)31-28(23)29(4,5)27(22)26(17)25-15-18(2)24(16-32(25)6)20-9-11-21(30)12-10-20;3*1-18-12-14-22-23-15-13-20(3)30-28(23)29(4,5)27(22)26(18)25-16-19(2)24(17-31(25)6)21-10-8-7-9-11-21/h7-16H,1-6H3;3*7-17H,1-6H3/q4*+1
InChIKeyOIVDXIDMYQDYSW-UHFFFAOYSA-N
MW1640.25 g/mol
LogP26.03
Rot. Bonds8

About tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine

tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine (PubChem CID 159723170) has the molecular formula C116H115FN8+4 and a molecular weight of 1640.25 g/mol. Its IUPAC name is tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine.

Molecular Properties

Compound Nametris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine
PubChem CID159723170
Molecular FormulaC116H115FN8+4
Molecular Weight1640.25 g/mol
Exact Mass1638.92
IUPAC Nametris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine
SMILESCc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccc(F)cc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C
InChIInChI=1S/C29H28FN2.3C29H29N2/c1-17-7-13-22-23-14-8-19(3)31-28(23)29(4,5)27(22)26(17)25-15-18(2)24(16-32(25)6)20-9-11-21(30)12-10-20;3*1-18-12-14-22-23-15-13-20(3)30-28(23)29(4,5)27(22)26(18)25-16-19(2)24(17-31(25)6)21-10-8-7-9-11-21/h7-16H,1-6H3;3*7-17H,1-6H3/q4*+1
InChIKeyOIVDXIDMYQDYSW-UHFFFAOYSA-N
XLogP26.03
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001640.25
LogP ≤ 526.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine with MolForge

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Related Compounds

bis(7-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,9,9-trimethylindeno[2,1-b]pyridine);7-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine
CID 161473059
2,6,9,9-tetramethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;bis(2,6,9,9-tetramethyl-7-(1-methyl-5-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine)
CID 157475041
2,6,9,9-tetramethyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123306347
8'-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-7'-methylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];7,9,9-trimethyl-8-(2-methylisoquinolin-2-ium-1-yl)indeno[2,1-b]pyridine;7,9,9-trimethyl-8-(2-methylisoquinolin-2-ium-3-yl)indeno[2,1-b]pyridine;7,9,9-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine;7,9,9-trimethyl-8-(1-methylquinolin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 158088642
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
CID 157351072
1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
CID 158626019
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
8-(1,6-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylindeno[2,1-b]pyridine
CID 123506806
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881

Frequently Asked Questions

What is the IUPAC name of tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine?
The IUPAC name of tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine (CID 159723170) is tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine.
What is the SMILES notation for tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine?
The canonical SMILES for tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine is Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccc(F)cc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1cc(C)c(-c2ccccc2)c[n+]1C.
What is the InChIKey of tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine?
The InChIKey is OIVDXIDMYQDYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN2.3C29H29N2/c1-17-7-13-22-23-14-8-19(3)31-28(23)29(4,5)27(22)26(17)25-15-18(2)24(16-32(25)6)20-9-11-21(30)12-10-20;3*1-18-12-14-22-23-15-13-20(3)30-28(23)29(4,5)27(22)26(18)25-16-19(2)24(17-31(25)6)21-10-8-7-9-11-21/h7-16H,1-6H3;3*7-17H,1-6H3/q4*+1.
What are the key properties of tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine?
tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine has a molecular weight of 1640.25 g/mol, XLogP of 26.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine is sourced from PubChem (CID 159723170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).